(2S)-2-[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]pentanedioic acid

Systemtic Name: (2S)-2-[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]pentanedioic acid Openeye Name: (2S)-2-[[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid CAS Name: (2S)-2-[[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-1,4-dioxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[2-[[(2S)-2-[[4-[2-[(10R,13S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]-4-keto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]glutaric acid Formula: C38H51N5O13 MolecularWeight: 785.83724

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)NC(CC5=CN=CN5)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)O)C)O

Isomeric SMILES

C[C@]12CCC(=O)C=C1CCC3C2C(C[C@]4(C3CC[C@@]4(C(=O)COC(=O)CCC(=O)N[C@@H](CC5=CN=CN5)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O)C)O

InChI

InChI=1S/C38H51N5O13/c1-36-11-9-22(44)13-20(36)3-4-23-24-10-12-38(55,37(24,2)15-27(45)33(23)36)28(46)18-56-32(51)8-6-29(47)43-26(14-21-16-39-19-41-21)34(52)40-17-30(48)42-25(35(53)54)5-7-31(49)50/h13,16,19,23-27,33,45,55H,3-12,14-15,17-18H2,1-2H3,(H,39,41)(H,40,52)(H,42,48)(H,43,47)(H,49,50)(H,53,54)/t23?,24?,25-,26-,27?,33?,36-,37-,38-/m0/s1